2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid

C23H32N2O7 — CID 59918773

IUPAC2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid
SMILESCC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCN1CCOCC1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H32N2O7/c1-17(26)25-9-3-2-7-20(25)23(29)32-21(8-10-24-11-13-30-14-12-24)18-5-4-6-19(15-18)31-16-22(27)28/h4-6,15,20-21H,2-3,7-14,16H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyCUHDKYKWJWIHHL-LEWJYISDSA-N
MW448.52 g/mol
LogP1.86
Rot. Bonds9

About 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid

2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid (PubChem CID 59918773) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid
PubChem CID59918773
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Name2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid
SMILESCC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCN1CCOCC1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H32N2O7/c1-17(26)25-9-3-2-7-20(25)23(29)32-21(8-10-24-11-13-30-14-12-24)18-5-4-6-19(15-18)31-16-22(27)28/h4-6,15,20-21H,2-3,7-14,16H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyCUHDKYKWJWIHHL-LEWJYISDSA-N
XLogP1.86
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid (CID 59918773) is 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid is CC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCN1CCOCC1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid?
The InChIKey is CUHDKYKWJWIHHL-LEWJYISDSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-17(26)25-9-3-2-7-20(25)23(29)32-21(8-10-24-11-13-30-14-12-24)18-5-4-6-19(15-18)31-16-22(27)28/h4-6,15,20-21H,2-3,7-14,16H2,1H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid?
2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-morpholin-4-ylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 59918773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).